CID 10908299

Chembl458446

Structural Information

Molecular Formula
C32H30O13
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O)O
InChI
InChI=1S/C32H30O13/c1-17(33)42-16-25-29(40)30(41)31(45-26(37)15-7-19-4-10-21(35)11-5-19)32(44-25)43-24-14-12-22(27(38)28(24)39)23(36)13-6-18-2-8-20(34)9-3-18/h2-15,25,29-32,34-35,38-41H,16H2,1H3/b13-6+,15-7+/t25-,29-,30+,31-,32-/m1/s1
InChIKey
MNTAKHYEMJWPAC-SHVUDZGFSA-N
Compound name
[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.16864 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.17592 240.4
[M+Na]+ 645.15786 240.4
[M-H]- 621.16136 245.3
[M+NH4]+ 640.20246 235.1
[M+K]+ 661.13180 241.2
[M+H-H2O]+ 605.16590 228.7
[M+HCOO]- 667.16684 246.2
[M+CH3COO]- 681.18249 256.4
[M+Na-2H]- 643.14331 232.5
[M]+ 622.16809 242.5
[M]- 622.16919 242.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.